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Ligand

Namebantag-1
Molecular formulaC49H82N8O7+2
IUPAC name[3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-1-hydroxy-3-(1H-imidazol-3-ium-5-yl)propyl]amino]-5-cyclohexyl-3-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl-trimethylazanium
Molecular weight895.244
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP5.2
Synonyms4-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-(cyclohexa-1,3-dien-1-yl)-N-methylpropanamido)-3-{[1-cyclohexyl-3-hydroxy-4-({3-methyl-1-[({5-[(trimethylazaniumyl)methyl]cyclohexa-1,5-dien-1-yl}methyl)carbamoyl]butyl}carbamoyl)butan-2-yl]amino}-3-hydroxypropyl]-
D09FOQ
GTPL6176
Inchi KeyDAWSYEXBFLQUER-SLMIJXFKSA-P
Inchi IDInChI=1S/C49H80N8O7/c1-33(2)23-40(45(60)51-29-36-21-16-22-37(24-36)31-57(7,8)9)53-44(59)28-43(58)39(25-34-17-12-10-13-18-34)54-46(61)42(27-38-30-50-32-52-38)56(6)47(62)41(26-35-19-14-11-15-20-35)55-48(63)64-49(3,4)5/h11,14,19,21,24,30,32-34,39-43,46,54,58,61H,10,12-13,15-18,20,22-23,25-29,31H2,1-9H3,(H3-,50,51,52,53,55,59,60,63)/p+2/t39-,40-,41-,42-,43-,46?/m0/s1
PubChem CID73755180
ChEMBLN/A
IUPHAR6176
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
553509Bombesin receptor subtype-3Q8K418Brs3Rattus norvegicus (Rat)399
553511Bombesin receptor subtype-3P32247BRS3Homo sapiens (Human)399
553512Bombesin receptor subtype-3O54798Brs3Mus musculus (Mouse)399
553510Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
553508Neuromedin-B receptorP28336NMBRHomo sapiens (Human)390

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